(2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile

C24H36N2O — CID 142888773

IUPAC(2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile
SMILESC=C(CC(C)C(=C)/C=C(\C)OC(CC)CCC)N/C=C/C=C\C(C#N)=C/C
InChIInChI=1S/C24H36N2O/c1-8-13-24(10-3)27-22(7)17-20(5)19(4)16-21(6)26-15-12-11-14-23(9-2)18-25/h9,11-12,14-15,17,19,24,26H,5-6,8,10,13,16H2,1-4,7H3/b14-11-,15-12+,22-17+,23-9+
InChIKeyXNWAGRMSTLUSPM-XCVHINEPSA-N
MW368.57 g/mol
LogP6.71
Rot. Bonds13

About (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile

(2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile (PubChem CID 142888773) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile
PubChem CID142888773
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC Name(2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile
SMILESC=C(CC(C)C(=C)/C=C(\C)OC(CC)CCC)N/C=C/C=C\C(C#N)=C/C
InChIInChI=1S/C24H36N2O/c1-8-13-24(10-3)27-22(7)17-20(5)19(4)16-21(6)26-15-12-11-14-23(9-2)18-25/h9,11-12,14-15,17,19,24,26H,5-6,8,10,13,16H2,1-4,7H3/b14-11-,15-12+,22-17+,23-9+
InChIKeyXNWAGRMSTLUSPM-XCVHINEPSA-N
XLogP6.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile with MolForge

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Related Compounds

ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile
CID 142062606
(Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile
CID 167149958
(Z,2E)-2-ethylidene-5-methylidene-6-oxohept-3-enenitrile
CID 138502287
(Z)-6,9-dimethyl-2,5-dimethylideneundec-3-enenitrile
CID 142297576
cyanic acid;3-methoxyhexane
CID 88754292
5-ethylidene-3,7-dimethyldecane
CID 91539867
(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile
CID 170720884
3-prop-1-en-2-yloxyheptane
CID 121486532
(2E,4Z)-7-(methoxymethyl)-2-methyl-6-methylidenenona-2,4-dienenitrile
CID 143445458
3-methylhexane;2-methylprop-1-ene
CID 165405684
2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate
CID 140808149
[(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate
CID 166919749

Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile (CID 142888773) is (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile is C=C(CC(C)C(=C)/C=C(\C)OC(CC)CCC)N/C=C/C=C\C(C#N)=C/C.
What is the InChIKey of (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile?
The InChIKey is XNWAGRMSTLUSPM-XCVHINEPSA-N. The full InChI is InChI=1S/C24H36N2O/c1-8-13-24(10-3)27-22(7)17-20(5)19(4)16-21(6)26-15-12-11-14-23(9-2)18-25/h9,11-12,14-15,17,19,24,26H,5-6,8,10,13,16H2,1-4,7H3/b14-11-,15-12+,22-17+,23-9+.
What are the key properties of (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile?
(2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile has a molecular weight of 368.57 g/mol, XLogP of 6.71, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5E)-2-ethylidene-6-[[(6E)-7-hexan-3-yloxy-4-methyl-5-methylideneocta-1,6-dien-2-yl]amino]hexa-3,5-dienenitrile is sourced from PubChem (CID 142888773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).